4-(chloromethyl)-N-(5-fluoro-2-methylphenyl)benzamide

• ChemBase ID: 301483
• Molecular Formular: C15H13ClFNO
• Molecular Mass: 277.7212232
• Monoisotopic Mass: 277.06696994
• SMILES: ClCc1ccc(C(=O)Nc2c(ccc(c2)F)C)cc1
• Canonical SMILES: ClCc1ccc(cc1)C(=O)Nc1cc(F)ccc1C
• InChI: InChI=1S/C15H13ClFNO/c1-10-2-7-13(17)8-14(10)18-15(19)12-5-3-11(9-16)4-6-12/h2-8H,9H2,1H3,(H,18,19)
• InChIKey: JLOCFGCMYGMQGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-N-(5-fluoro-2-methylphenyl)benzamide
• IUPAC Traditional name: 4-(chloromethyl)-N-(5-fluoro-2-methylphenyl)benzamide
• Synonyms: 4-Chloromethyl-N-(5-fluoro-2-methylphenyl)benzamide

Database IDs

• MDL Number: MFCD12652564

CALCULATED PROPERTIES

• Acid pKa: 13.468369
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.308496
• LogD (pH = 7.4): 4.3084955
• Log P: 4.308496
• Molar Refractivity: 76.716 cm^3
• Polarizability: 28.026928 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%